Added lib 'stat_select.c'

stat_new/stat_select.c

@@ -0,0 +1,107 @@
+/* Library for creating connectivity matrix
+ * 
+ * Usage:
+ *          create_matrix (number_of_molecules, number_of_atoms, label_molecule,
+ *         type_atoms, coords, number_of_interactions, criteria, connect_matrix)
+ */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+
+
+float radii (const float *a, const float *b)
+{
+  return sqrt (pow((a[0]-b[0]), 2) + pow((a[1]-b[1]), 2) + pow((a[2]-b[2]), 2));
+}
+
+
+int create_matrix (int num_mol, int num_atoms, const int *label_mol, 
+                   const int *type_atoms, const float *coords, int num_of_inter, 
+                   const float *crit, int *connect, int *num_bonds)
+{
+  float x[2][3];
+  int cur_num_inter, i, j, k, l, num_inter, ***label_inter;
+  
+  label_inter = (int ***) malloc (num_mol * sizeof (int **));
+  for (i=0; i<num_mol; i++)
+  {
+    label_inter[i] = (int **) malloc (num_mol * sizeof (int *));
+    for (j=0; j<num_mol; j++)
+    {
+      label_inter[i][j] = (int *) malloc (16 * sizeof (int));
+      for (k=0; k<16; k++)
+        label_inter[i][j][k] = 0;
+    }
+  }
+  
+//   creating initial connectivity matrix
+  for (i=0; i<num_atoms*8; i++)
+    for (j=i+1; j<num_atoms*8; j++)
+//       if atoms from different molecules
+      if (label_mol[i] != label_mol[j])
+      {
+        for (k=0; k<3; k++)
+        {
+          x[0][k] = coords[3*i+k];
+          x[1][k] = coords[3*j+k];
+        }
+        for (k=0; k<num_of_inter; k++)
+          if (crit[16*k+4*type_atoms[i]+type_atoms[j]] != 0.0)
+            if (radii (x[0], x[1]) <= crit[16*k+4*type_atoms[i]+type_atoms[j]])
+            {
+              label_inter[label_mol[i]][label_mol[j]][4*type_atoms[i]+type_atoms[j]] = 1;
+              label_inter[label_mol[j]][label_mol[i]][4*type_atoms[i]+type_atoms[j]] = 1;
+            }
+      }
+  
+  for (i=0; i<num_mol; i++)
+  {
+    num_bonds[i] = 0;
+    for (j=0; j<num_mol; j++)
+      connect[i*num_mol+j] = 0;
+  }
+  
+//   processing of initial connectivity matrix
+  for (k=0; k<num_of_inter; k++)
+  {
+//     determination of the number of interactions
+    num_inter = 0;
+    for (l=0; l<16; l++)
+      if (crit[16*k+l] != 0.0)
+        num_inter++;
+    
+    for (i=0; i<num_mol; i++)
+      for (j=0; j<num_mol; j++)
+      {
+        cur_num_inter = 0;
+        for (l=0; l<16; l++)
+          cur_num_inter += label_inter[i][j][l];
+        
+        if (cur_num_inter == num_inter)
+        {
+          connect[i*num_mol+j] = 1;
+          connect[j*num_mol+i] = 1;
+          num_bonds[i]++;
+          num_bonds[j]++;
+        }
+      }
+  }
+  
+//   free memory
+  for (i=0; i<num_mol; i++)
+  {
+    for (j=0; j<num_mol; j++)
+      free (label_inter[i][j]);
+    free (label_inter[i]);
+  }
+  free (label_inter);
+  
+  return 0;
+}
+
+
+int main (int argc, char *argv[])
+{
+  return 0;
+}